Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] adkp_v1_0.tar.gz(17 Kbytes)|
|Manuscript Title: A high performance Fortran implementation of a tight-binding molecular dynamics simulation.|
|Authors: B. Di Martino, M. Celino, V. Rosato|
|Program title: mdprs|
|Catalogue identifier: ADKP_v1_0|
Distribution format: tar.gz
|Journal reference: Comput. Phys. Commun. 120(1999)255|
|Programming language: Fortran.|
|Computer: IBM SP.|
|Operating system: UNIX-AIX.|
|Keywords: Solid state physics, Lattice dynamics, Molecular dynamics, Tight-binding, High performance fortran, Parallel, Mathematical library, Pessl.|
Nature of problem:
The parallel code simulates, using the Tight-Binding Molecular Dynamics technique, the atomistic evolution of semiconductor materials in several thermodynamic environments.
The inter-atomic forces are derived by the Tight-Binding theory of electrons in solid. The atomic equation of motion are integrated by using the VI order Gear algorithm; the constant pressure - constant temperature ensemble is obtained by implementing the Parrinello-Rahman- Nose algorithm.
Uses IBM-PESSL mathematical library.
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